The vibrational spectra of the boron halides and their molecular complexes: Part 7. Ab initio predictions of the infrared spectra of the complexes of boron trifluoride with some linear nigrogen donors

摘要

The infrared spectra of the 1:1 molecular complexes of boron trifluoride with five linear nitrogen-containing electron donors (nitrogen, hydrogen cyanide, fluoride, cyanogen and cyanoacetylene) have been computed by means of a series of ab initio molecular orbital calculations, at the second order level of Moller-Plesset perturbation theory, using the 6-31G basis set. This work extends the calculations of the structures, energetics and Mulliken atomic charges of the same series of complexes, reported earlier. The vibrational properties, specifically the complex-monomer wavenumber shifts and the B...N stretching and BF_3 librational wavenumbers and their associated force constants, have been correlated with the computed interaction energies ,corrected for basis set superposition error and for zero-point energy difference.